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Molecule
Dexrazoxane
CAS: 24584-09-6 · C11H16N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24584-09-6
- Molecular Formula
- C11H16N4O4
- Molecular Mass
- 268.27 g/mol
Identifiers
CAS Registry Number
24584-09-6
SMILES
C[C@@H](CN1CC(=O)N=C(O)C1)N1CC(=O)N=C(O)C1
InChI Key
BMKDZUISNHGIBY-ZETCQYMHSA-N
InChI
InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1
Names and Synonyms
- Dexrazoxane Synonym
- 2,6-Piperazinedione, 4,4′-[(1S)-1-methyl-1,2-ethanediyl]bis- Synonym
- 2,6-Piperazinedione, 4,4′-propylenedi-, (+)- Synonym
- 2,6-Piperazinedione, 4,4′-(1-methyl-1,2-ethanediyl)bis-, (S)- Synonym
- 4,4′-[(1S)-1-Methyl-1,2-ethanediyl]bis[2,6-piperazinedione] Synonym
- (+)-1,2-Bis(3,5-dioxopiperazin-1-yl)propane Synonym
- ICRF 187 Synonym
- NSC 169780 Synonym
- (S)-(+)-1,2-Bis(3,5-dioxopiperazin-1-yl)propane Synonym
- Dexrazoxane Synonym
- ADR 529 Synonym
- (S)-4,4′-(Propane-1,2-diyl)bis(piperazine-2,6-dione) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.27 g/mol | CAS Common Chemistry |
| 268.273 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)CN(C1)CC(N2CC(=O)NC(=O)C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BMKDZUISNHGIBY-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 193 °C | CAS Common Chemistry |
| Name | Dexrazoxane | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.80000000000001 Ų | RDKit |
| 105.8 Ų | RDKit | |
| 105.34 Ų | chempirical lib | |
| LogP | -1.027699999999998 | RDKit |
| -1.0277 | RDKit | |
| Molar Refractivity | 67.61660000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 268.117154992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 268.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16N4O4.
